ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

C24H22N4O5 — CID 169400993

About ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400993) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
• PubChem CID: 169400993
• Molecular Formula: C24H22N4O5
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.16
• IUPAC Name: ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
• SMILES: CCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2cccc3ccccc23)c(OC)c1
• InChI: InChI=1S/C24H22N4O5/c1-3-32-24(30)23-22(26-28-27-23)16-11-12-19(20(13-16)31-2)33-14-21(29)25-18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,3,14H2,1-2H3,(H,25,29)(H,26,27,28)
• InChIKey: VRBWMKWQVYJWGJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The IUPAC name of ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400993) is ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The canonical SMILES for ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2cccc3ccccc23)c(OC)c1.

What is the InChIKey of ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

The InChIKey is VRBWMKWQVYJWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-3-32-24(30)23-22(26-28-27-23)16-11-12-19(20(13-16)31-2)33-14-21(29)25-18-10-6-8-15-7-4-5-9-17(15)18/h4-13H,3,14H2,1-2H3,(H,25,29)(H,26,27,28).

What are the key properties of ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?

ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).